MMsINC Database Search


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MMsINC code: MMs00670655

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O(C)c1ccccc1NC(=O)c1cc(ccc1)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C25H21NO3/c1-28-24-12-5-4-11-23(24)26-25(27)21-10-6-7-18(15-21)17-29-22-14-13-19-8-2-3-9-20(19)16-22/h2-16H,17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.507 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -7.10141	SlogP: 5.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0320899	Sterimol/B1: 3.94558	Sterimol/B2: 4.02827	Sterimol/B3: 4.23728
Sterimol/B4: 6.79716	Sterimol/L: 21.355

Surface and Volume Properties
Accessible surface: 693.816	Positive charged surface: 411.102	Negative charged surface: 272.101	Volume: 378.25
Hydrophobic surface: 645.651	Hydrophilic surface: 48.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.